GENERAL INFO

Title: 000077334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -886.846441963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3752 1.0296 0.9642 4.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2129 -68.5084 -70.6518 0.8170 2.2423 0.0736

JOB |

Energies

Energy Value Units
SCF Done: -886.846455940 Eh
Zero-point correction 0.141057 Eh
Thermal correction to Energy 0.151016 Eh
Thermal correction to Enthalpy 0.151960 Eh
Thermal correction to Gibbs Free Energy 0.104669 Eh
Sum of electronic and zero-point Energies -886.705399 Eh
Sum of electronic and thermal Energies -886.695440 Eh
Sum of electronic and thermal Enthalpies -886.694496 Eh
Sum of electronic and thermal Free Energies -886.741787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3446 1.3777 0.6060 4.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8113 -69.1177 -70.3656 2.9539 0.5595 -0.1031

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